[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-(3-hydroxypyrrolidin-1-yl)methanone

C21H22N4O3S — CID 59468417

IUPAC[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-(3-hydroxypyrrolidin-1-yl)methanone
SMILESCC(O)c1cccc(Nc2nccc(-c3ccc(C(=O)N4CCC(O)C4)s3)n2)c1
InChIInChI=1S/C21H22N4O3S/c1-13(26)14-3-2-4-15(11-14)23-21-22-9-7-17(24-21)18-5-6-19(29-18)20(28)25-10-8-16(27)12-25/h2-7,9,11,13,16,26-27H,8,10,12H2,1H3,(H,22,23,24)
InChIKeyBXMIHQXZURTCIN-UHFFFAOYSA-N
MW410.50 g/mol
LogP3.21
Rot. Bonds5

About [5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-(3-hydroxypyrrolidin-1-yl)methanone

[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-(3-hydroxypyrrolidin-1-yl)methanone (PubChem CID 59468417) has the molecular formula C21H22N4O3S and a molecular weight of 410.50 g/mol. Its IUPAC name is [5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-(3-hydroxypyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-(3-hydroxypyrrolidin-1-yl)methanone
PubChem CID59468417
Molecular FormulaC21H22N4O3S
Molecular Weight410.50 g/mol
Exact Mass410.14
IUPAC Name[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-(3-hydroxypyrrolidin-1-yl)methanone
SMILESCC(O)c1cccc(Nc2nccc(-c3ccc(C(=O)N4CCC(O)C4)s3)n2)c1
InChIInChI=1S/C21H22N4O3S/c1-13(26)14-3-2-4-15(11-14)23-21-22-9-7-17(24-21)18-5-6-19(29-18)20(28)25-10-8-16(27)12-25/h2-7,9,11,13,16,26-27H,8,10,12H2,1H3,(H,22,23,24)
InChIKeyBXMIHQXZURTCIN-UHFFFAOYSA-N
XLogP3.21
TPSA98.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-tert-butyl-5-[2-(hydroxymethyl)-3-[1-methyl-6-oxo-5-(pyrimidin-4-ylamino)-3-pyridinyl]phenyl]-4H-thieno[2,3-c]pyrrol-6-one
CID 56928861
(4-(4-(5-(3-Hydroxy-3-methylbutyl)thiophen-2-yl)pyrimidin-2-ylamino)phenyl)(4-(pyrrolidin-1-yl)piperidin-1-yl)methanone
CID 44406614
(4-(4-(5-(4-Hydroxybutyl)thiophen-2-yl)pyrimidin-2-ylamino)phenyl)(4-(pyrrolidin-1-yl)piperidin-1-yl)methanone
CID 44406635
(4-(4-(5-(3-Methoxypropyl)thiophen-2-yl)pyrimidin-2-ylamino)phenyl)(4-(pyrrolidin-1-yl)piperidin-1-yl)methanone
CID 44406636
(4-Pyrrolidin-1-ylpiperidin-1-yl)-[4-[[4-[5-(2,2,2-trifluoroethoxymethyl)thiophen-2-yl]pyrimidin-2-yl]amino]phenyl]methanone
CID 168271720
[4-[[4-[5-(Hydroxymethyl)thiophen-2-yl]pyrimidin-2-yl]amino]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 168274394
[4-[[4-(1-benzothiophen-2-yl)pyrimidin-2-yl]amino]phenyl]-[4-[(3R)-3-hydroxypyrrolidin-1-yl]piperidin-1-yl]methanone
CID 168275978
[4-[[4-(1-benzothiophen-2-yl)pyrimidin-2-yl]amino]phenyl]-[4-[(3S)-3-hydroxypyrrolidin-1-yl]piperidin-1-yl]methanone
CID 168280585
3-[5-(hydroxymethyl)thiophen-2-yl]-2-pyrimidin-2-yl-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
CID 141492957
N-(2-hydroxyethyl)-1-[5-[4-(hydroxymethyl)thiophen-2-yl]pyrimidin-2-yl]-N-methylspiro[2H-indole-3,1'-cyclopropane]-6-carboxamide
CID 118659889
(1'-(5-(5-(2-Hydroxypropan-2-yl)thiophen-2-yl)pyrimidin-2-yl)spiro[cyclopropane-1,3'-indolin]-6'-yl)(morpholino)methanone
CID 118660291
[1-[5-[5-(Hydroxymethyl)-thiophen-2-yl]-pyrimidin-2-yl]-spiro[1,2-dihydro-indole-3,1''-cyclopropane]-6-yl]-morpholin-4-yl-methanone
CID 138403788

Frequently Asked Questions

What is the IUPAC name of [5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-(3-hydroxypyrrolidin-1-yl)methanone?
The IUPAC name of [5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-(3-hydroxypyrrolidin-1-yl)methanone (CID 59468417) is [5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-(3-hydroxypyrrolidin-1-yl)methanone.
What is the SMILES notation for [5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-(3-hydroxypyrrolidin-1-yl)methanone?
The canonical SMILES for [5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-(3-hydroxypyrrolidin-1-yl)methanone is CC(O)c1cccc(Nc2nccc(-c3ccc(C(=O)N4CCC(O)C4)s3)n2)c1.
What is the InChIKey of [5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-(3-hydroxypyrrolidin-1-yl)methanone?
The InChIKey is BXMIHQXZURTCIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S/c1-13(26)14-3-2-4-15(11-14)23-21-22-9-7-17(24-21)18-5-6-19(29-18)20(28)25-10-8-16(27)12-25/h2-7,9,11,13,16,26-27H,8,10,12H2,1H3,(H,22,23,24).
What are the key properties of [5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-(3-hydroxypyrrolidin-1-yl)methanone?
[5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-(3-hydroxypyrrolidin-1-yl)methanone has a molecular weight of 410.50 g/mol, XLogP of 3.21, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophen-2-yl]-(3-hydroxypyrrolidin-1-yl)methanone is sourced from PubChem (CID 59468417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).